triforine_RS_CONF20_octanol

Title:	triforine_RS_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213146
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C10H14Cl6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triforine_RS_CONF20_octanol
Cl	3.261776	2.403227	1.256740
Cl	5.210554	0.339348	0.786514
Cl	3.836687	1.515978	-1.424228
Cl	-2.838997	-1.157402	-2.216745
Cl	-3.434731	-2.165221	0.415055
Cl	-5.356369	-0.533681	-0.977405
O	3.202080	-2.807169	1.142186
O	-4.634301	2.808913	0.342864
N	1.222642	0.368815	0.448029
N	-1.587914	0.332990	0.062532
N	2.865224	-1.198829	-0.436701
N	-3.705359	0.875818	1.113496
C	-1.027563	0.069351	1.370664
C	0.356499	-0.525220	1.206477
C	-0.755274	1.266306	-0.666822
C	0.635562	0.689727	-0.844389
C	2.574362	-0.104556	0.456571
C	-2.999204	0.502231	-0.078521
C	3.646634	1.002147	0.267598
C	-3.629774	-0.786262	-0.682012
C	3.123061	-2.453012	-0.016719
C	-4.468996	1.982574	1.216068
H	-1.627504	-0.653229	1.922892
H	-0.964166	0.980437	1.983505
H	-1.176234	1.441503	-1.657134
H	-0.688917	2.241154	-0.160229
H	0.258271	-1.510920	0.727488
H	0.786526	-0.681231	2.197622
H	1.235558	1.437726	-1.357949
H	0.562509	-0.191774	-1.498290
H	2.762970	-0.473159	1.466513
H	-3.198709	1.281029	-0.818007
H	2.796471	-1.056263	-1.433304
H	-3.682172	0.263247	1.914705
H	3.262738	-3.143011	-0.860497
H	-4.936512	2.060791	2.207020

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.757710
Cl2	C19	1.776069
Cl3	C19	1.778319
Cl4	C20	1.765921
Cl5	C20	1.772886
Cl6	C20	1.769798
O7	C21	1.214385
O8	C22	1.213527
N9	C14	1.457651
N9	C16	1.455332
N9	C17	1.432236
N10	C15	1.447869
N10	C13	1.447311
N10	C18	1.428383
N11	C17	1.442210
N11	C21	1.347531
N11	H33	1.009093
N12	C18	1.434966
N12	C22	1.348544
N12	H34	1.008819
C13	C14	1.515289
C13	H24	1.099850
C13	H23	1.089498
C14	H27	1.100311
C14	H28	1.091619
C15	C16	1.516047
C15	H26	1.100622
C15	H25	1.090238
C16	H30	1.099985
C16	H29	1.087769
C17	C19	1.552504
C17	H31	1.091524
C18	C20	1.556289
C18	H32	1.092322
C21	H35	1.098895
C22	H36	1.098488

Solvation input


CPCM Dielectric	-0.03790710Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.31227658	Eh
Nuclear Repulsion	2996.51720310	Eh
Electronic Energy	-6516.82947968	Eh
One Electron Energy	-10815.88265588	Eh
Two Electron Energy	4299.05317620	Eh
Potential Energy	-7033.42808086	Eh
Kinetic Energy	3513.11580428	Eh
Virial Ratio	2.00204846
Dispersion correction	-0.024681254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66218	4.59714	-0.06504
y	0.84721	-1.23585	-0.38864
z	7.33161	-7.47996	-0.14835
μ [Debye]			1.07022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31227658	Eh
Final Single Point Energy	-3520.33695783
CPCM Dielectric	-0.0379071	Eh
Nuclear Repulsion	2996.5172031	Eh
Dispersion correction	-0.024681254	Eh

Report data

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